.png){kind=icon}
返回
PyKrev: A Python Library for the Analysis of Complex Mixture FT-MS Data
.png){kind=icon}
OA
AI
DOI：10.1021/jasms.1c00064.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
In this paper, we present PyKrev, a Python library for the analysis of complex mixture Fourier transform mass spectrometry (FT-MS) data. PyKrev is a comprehensive suite of tools for analysis and visualization of FT-MS data after formula assignment has been performed. These comprise formula manipulation and calculation of chemical properties, intersection analysis between multiple lists of formulas, calculation of chemical diversity, assignment of compound classes to formulas, multivariate analysis, and a variety of visualization tools producing van Krevelen diagrams, class histograms, PCA score, and loading plots, biplots, scree plots, and UpSet plots. The library is showcased through analysis of hot water green tea extracts and Scotch whisky FT-ion cyclotron resonance-MS data sets. PyKrev addresses the lack of a single, cohesive toolset for researchers to perform FT-MS analysis in the Python programming environment encompassing the most recent data analysis techniques used in the field.
Keyword:
MASS-SPECTRA
FORMULA ASSIGNMENT
AROMATICITY INDEX
SPECIES-DIVERSITY
ORGANIC-MATTER
VISUALIZATION
期刊
IF:
2.7
论文数:
7.2K
被引数:
1.1W
机构
引用论文
Bioreductive deposition of palladium (0) nanoparticles onShewanella oneidensiswith catalytic activity towards reductive dechlorination of polychlorinated biphenyls钯 (0) 纳米颗粒在 Shewanella oneidensis 上的生物还原沉积，对多氯联苯的还原脱氯具有催化活性
PREAI
分享收藏Automated analysis of electrospray ionization Fourier transform ion cyclotron resonance mass spectra of natural organic matter.png)
ANALYTICAL CHEMISTRY
ANALYTICAL CHEMISTRYIF6.7
PREAI
分享收藏分享收藏KEGG for linking genomes to life and the environmentKEGG将基因组与生命和环境联系起来NUCLEIC ACIDS RESEARCH
OAAI
NUCLEIC ACIDS RESEARCHIF13.1
OAAI分享收藏分享收藏
查看更多内容